Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214391
Preview
| Coordinates | 7214391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H32 F6 S16 Sb |
|---|---|
| Calculated formula | C28 H32 F6 S16 Sb |
| SMILES | C[C@@H]1[C@@H](C)SC2=C(S1)SC(S2)=C1SC2=C(S1)S[C@@H]([C@@H](C)S2)C.C[C@@H]1[C@@H](C)SC2=C(S1)SC(S2)=C1SC2=C(S1)S[C@@H]([C@@H](C)S2)C.[F-][Sb](F)(F)(F)(F)F |
| Title of publication | Charge transfer complexes and radical cation salts of chiral methylated organosulfur donors |
| Authors of publication | Yang, Songjie; Pop, Flavia; Melan, Caroline; Brooks, Andrew C.; Martin, Lee; Horton, Peter; Auban-Senzier, Pascale; Rikken, Geert L. J. A.; Avarvari, Narcis; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 3906 |
| a | 6.8792 ± 0.0002 Å |
| b | 8.2487 ± 0.0004 Å |
| c | 19.453 ± 0.0012 Å |
| α | 84.123 ± 0.004° |
| β | 84.581 ± 0.005° |
| γ | 71.299 ± 0.003° |
| Cell volume | 1037.85 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7214391.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7214391.cif |
| 109528 | 2014-04-16 | cif/ Adding structures of 7214387, 7214388, 7214389, 7214390, 7214391, 7214392, 7214393, 7214394, 7214395, 7214396, 7214397, 7214398 via cif-deposit CGI script. |
7214391.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.